ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate

C15H17ClF2N2O3 — CID 94140906

IUPACethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C15H17ClF2N2O3/c1-2-23-15(22)19-9-4-3-5-20(8-9)14(21)10-6-12(17)13(18)7-11(10)16/h6-7,9H,2-5,8H2,1H3,(H,19,22)/t9-/m1/s1
InChIKeyQDINLBHBPULCJN-SECBINFHSA-N
MW346.76 g/mol
LogP2.97
Rot. Bonds3

About ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate

ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate (PubChem CID 94140906) has the molecular formula C15H17ClF2N2O3 and a molecular weight of 346.76 g/mol. Its IUPAC name is ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
PubChem CID94140906
Molecular FormulaC15H17ClF2N2O3
Molecular Weight346.76 g/mol
Exact Mass346.09
IUPAC Nameethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C15H17ClF2N2O3/c1-2-23-15(22)19-9-4-3-5-20(8-9)14(21)10-6-12(17)13(18)7-11(10)16/h6-7,9H,2-5,8H2,1H3,(H,19,22)/t9-/m1/s1
InChIKeyQDINLBHBPULCJN-SECBINFHSA-N
XLogP2.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate (CID 94140906) is ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate is CCOC(=O)N[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate?
The InChIKey is QDINLBHBPULCJN-SECBINFHSA-N. The full InChI is InChI=1S/C15H17ClF2N2O3/c1-2-23-15(22)19-9-4-3-5-20(8-9)14(21)10-6-12(17)13(18)7-11(10)16/h6-7,9H,2-5,8H2,1H3,(H,19,22)/t9-/m1/s1.
What are the key properties of ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate?
ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate has a molecular weight of 346.76 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 94140906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).